PLUMED-NEST

Project ID: plumID:19.010
Source: r108a/plumed-mm.dat
Originally used with PLUMED version: 2.4
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes

#SETTINGS NREPLICAS=2
MOLINFO
This command is used to provide information on the molecules that are present in your system. More details
 
STRUCTURE
a file in pdb format containing a reference structure
=template.pdb
whole: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=1-3209
WHOLEMOLECULES
This action is used to rebuild molecules that can become split by the periodic boundary conditions. More details
 
ENTITY0
the atoms that make up a molecule that you wish to align
=whole

#COLLECTIVE VARIABLES
ALPHABETA
Calculate the alpha beta CV More details
 ...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=linkab
REFERENCE
the reference values for each of the torsional angles
=0.00
ATOMS1
the atoms involved for each of the torsions you wish to calculate
=
@psi-107
the four atoms that are required to calculate the psi dihedral for residue 107. Click here for more information. 
ATOMS2
the atoms involved for each of the torsions you wish to calculate
=
@psi-108
the four atoms that are required to calculate the psi dihedral for residue 108. Click here for more information. 
ATOMS3
the atoms involved for each of the torsions you wish to calculate
=
@psi-109
the four atoms that are required to calculate the psi dihedral for residue 109. Click here for more information. 
ATOMS4
the atoms involved for each of the torsions you wish to calculate
=
@psi-110
the four atoms that are required to calculate the psi dihedral for residue 110. Click here for more information. 
ATOMS5
the atoms involved for each of the torsions you wish to calculate
=
@psi-111
the four atoms that are required to calculate the psi dihedral for residue 111. Click here for more information. 
ATOMS6
the atoms involved for each of the torsions you wish to calculate
=
@psi-112
the four atoms that are required to calculate the psi dihedral for residue 112. Click here for more information. 
... ALPHABETA

DIHCOR
Measures the degree of similarity between dihedral angles. More details
 ...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=linkdih
ATOMS1
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-106
the four atoms that are required to calculate the psi dihedral for residue 106. Click here for more information. 
,
@psi-107
the four atoms that are required to calculate the psi dihedral for residue 107. Click here for more information. 
ATOMS2
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-107
the four atoms that are required to calculate the psi dihedral for residue 107. Click here for more information. 
,
@psi-108
the four atoms that are required to calculate the psi dihedral for residue 108. Click here for more information. 
ATOMS3
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-108
the four atoms that are required to calculate the psi dihedral for residue 108. Click here for more information. 
,
@psi-109
the four atoms that are required to calculate the psi dihedral for residue 109. Click here for more information. 
ATOMS4
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-109
the four atoms that are required to calculate the psi dihedral for residue 109. Click here for more information. 
,
@psi-110
the four atoms that are required to calculate the psi dihedral for residue 110. Click here for more information. 
ATOMS5
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-110
the four atoms that are required to calculate the psi dihedral for residue 110. Click here for more information. 
,
@psi-111
the four atoms that are required to calculate the psi dihedral for residue 111. Click here for more information. 
ATOMS6
the set of 8 atoms that are being used each of the dihedral correlation values
=
@psi-111
the four atoms that are required to calculate the psi dihedral for residue 111. Click here for more information. 
,
@psi-112
the four atoms that are required to calculate the psi dihedral for residue 112. Click here for more information. 
... DIHCOR

ca1: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=
@CA-1
the CA atom in residue 1. Click here for more information. 
,
@CA-2
the CA atom in residue 2. Click here for more information. 
,
@CA-3
the CA atom in residue 3. Click here for more information. 
,
@CA-4
the CA atom in residue 4. Click here for more information. 
,
@CA-5
the CA atom in residue 5. Click here for more information. 
,
@CA-6
the CA atom in residue 6. Click here for more information. 
,
@CA-7
the CA atom in residue 7. Click here for more information. 
,
@CA-8
the CA atom in residue 8. Click here for more information. 
,
@CA-9
the CA atom in residue 9. Click here for more information. 
,
@CA-10
the CA atom in residue 10. Click here for more information. 
,
@CA-11
the CA atom in residue 11. Click here for more information. 
,
@CA-12
the CA atom in residue 12. Click here for more information. 
,
@CA-13
the CA atom in residue 13. Click here for more information. 
,
@CA-14
the CA atom in residue 14. Click here for more information. 
,
@CA-15
the CA atom in residue 15. Click here for more information. 
,
@CA-16
the CA atom in residue 16. Click here for more information. 
,
@CA-17
the CA atom in residue 17. Click here for more information. 
,
@CA-18
the CA atom in residue 18. Click here for more information. 
,
@CA-19
the CA atom in residue 19. Click here for more information. 
,
@CA-20
the CA atom in residue 20. Click here for more information. 
,
@CA-21
the CA atom in residue 21. Click here for more information. 
,
@CA-22
the CA atom in residue 22. Click here for more information. 
,
@CA-23
the CA atom in residue 23. Click here for more information. 
,
@CA-24
the CA atom in residue 24. Click here for more information. 
,
@CA-25
the CA atom in residue 25. Click here for more information. 
,
@CA-26
the CA atom in residue 26. Click here for more information. 
,
@CA-27
the CA atom in residue 27. Click here for more information. 
,
@CA-28
the CA atom in residue 28. Click here for more information. 
,
@CA-29
the CA atom in residue 29. Click here for more information. 
,
@CA-30
the CA atom in residue 30. Click here for more information. 
,
@CA-31
the CA atom in residue 31. Click here for more information. 
,
@CA-32
the CA atom in residue 32. Click here for more information. 
,
@CA-33
the CA atom in residue 33. Click here for more information. 
,
@CA-34
the CA atom in residue 34. Click here for more information. 
,
@CA-35
the CA atom in residue 35. Click here for more information. 
,
@CA-36
the CA atom in residue 36. Click here for more information. 
,
@CA-37
the CA atom in residue 37. Click here for more information. 
,
@CA-38
the CA atom in residue 38. Click here for more information. 
,
@CA-39
the CA atom in residue 39. Click here for more information. 
,
@CA-40
the CA atom in residue 40. Click here for more information. 
,
@CA-41
the CA atom in residue 41. Click here for more information. 
,
@CA-42
the CA atom in residue 42. Click here for more information. 
,
@CA-43
the CA atom in residue 43. Click here for more information. 
,
@CA-44
the CA atom in residue 44. Click here for more information. 
,
@CA-45
the CA atom in residue 45. Click here for more information. 
,
@CA-46
the CA atom in residue 46. Click here for more information. 
,
@CA-47
the CA atom in residue 47. Click here for more information. 
,
@CA-48
the CA atom in residue 48. Click here for more information. 
,
@CA-49
the CA atom in residue 49. Click here for more information. 
,
@CA-50
the CA atom in residue 50. Click here for more information. 
,
@CA-51
the CA atom in residue 51. Click here for more information. 
,
@CA-52
the CA atom in residue 52. Click here for more information. 
,
@CA-53
the CA atom in residue 53. Click here for more information. 
,
@CA-54
the CA atom in residue 54. Click here for more information. 
,
@CA-55
the CA atom in residue 55. Click here for more information. 
,
@CA-56
the CA atom in residue 56. Click here for more information. 
,
@CA-57
the CA atom in residue 57. Click here for more information. 
,
@CA-58
the CA atom in residue 58. Click here for more information. 
,
@CA-59
the CA atom in residue 59. Click here for more information. 
,
@CA-60
the CA atom in residue 60. Click here for more information. 
,
@CA-61
the CA atom in residue 61. Click here for more information. 
,
@CA-62
the CA atom in residue 62. Click here for more information. 
,
@CA-63
the CA atom in residue 63. Click here for more information. 
,
@CA-64
the CA atom in residue 64. Click here for more information. 
,
@CA-65
the CA atom in residue 65. Click here for more information. 
,
@CA-66
the CA atom in residue 66. Click here for more information. 
,
@CA-67
the CA atom in residue 67. Click here for more information. 
,
@CA-68
the CA atom in residue 68. Click here for more information. 
,
@CA-69
the CA atom in residue 69. Click here for more information. 
,
@CA-70
the CA atom in residue 70. Click here for more information. 
,
@CA-71
the CA atom in residue 71. Click here for more information. 
,
@CA-72
the CA atom in residue 72. Click here for more information. 
,
@CA-73
the CA atom in residue 73. Click here for more information. 
,
@CA-74
the CA atom in residue 74. Click here for more information. 
,
@CA-75
the CA atom in residue 75. Click here for more information. 
,
@CA-76
the CA atom in residue 76. Click here for more information. 
,
@CA-77
the CA atom in residue 77. Click here for more information. 
,
@CA-78
the CA atom in residue 78. Click here for more information. 
,
@CA-79
the CA atom in residue 79. Click here for more information. 
,
@CA-80
the CA atom in residue 80. Click here for more information. 
,
@CA-81
the CA atom in residue 81. Click here for more information. 
,
@CA-82
the CA atom in residue 82. Click here for more information. 
,
@CA-83
the CA atom in residue 83. Click here for more information. 
,
@CA-84
the CA atom in residue 84. Click here for more information. 
,
@CA-85
the CA atom in residue 85. Click here for more information. 
,
@CA-86
the CA atom in residue 86. Click here for more information. 
,
@CA-87
the CA atom in residue 87. Click here for more information. 
,
@CA-88
the CA atom in residue 88. Click here for more information. 
,
@CA-89
the CA atom in residue 89. Click here for more information. 
,
@CA-90
the CA atom in residue 90. Click here for more information. 
,
@CA-91
the CA atom in residue 91. Click here for more information. 
,
@CA-92
the CA atom in residue 92. Click here for more information. 
,
@CA-93
the CA atom in residue 93. Click here for more information. 
,
@CA-94
the CA atom in residue 94. Click here for more information. 
,
@CA-95
the CA atom in residue 95. Click here for more information. 
,
@CA-96
the CA atom in residue 96. Click here for more information. 
,
@CA-97
the CA atom in residue 97. Click here for more information. 
,
@CA-98
the CA atom in residue 98. Click here for more information. 
,
@CA-99
the CA atom in residue 99. Click here for more information. 
,
@CA-100
the CA atom in residue 100. Click here for more information. 
,
@CA-101
the CA atom in residue 101. Click here for more information. 
,
@CA-102
the CA atom in residue 102. Click here for more information. 
,
@CA-103
the CA atom in residue 103. Click here for more information. 
,
@CA-104
the CA atom in residue 104. Click here for more information. 
,
@CA-105
the CA atom in residue 105. Click here for more information. 

ca2: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=
@CA-114
the CA atom in residue 114. Click here for more information. 
,
@CA-115
the CA atom in residue 115. Click here for more information. 
,
@CA-116
the CA atom in residue 116. Click here for more information. 
,
@CA-117
the CA atom in residue 117. Click here for more information. 
,
@CA-118
the CA atom in residue 118. Click here for more information. 
,
@CA-119
the CA atom in residue 119. Click here for more information. 
,
@CA-120
the CA atom in residue 120. Click here for more information. 
,
@CA-121
the CA atom in residue 121. Click here for more information. 
,
@CA-122
the CA atom in residue 122. Click here for more information. 
,
@CA-123
the CA atom in residue 123. Click here for more information. 
,
@CA-124
the CA atom in residue 124. Click here for more information. 
,
@CA-125
the CA atom in residue 125. Click here for more information. 
,
@CA-126
the CA atom in residue 126. Click here for more information. 
,
@CA-127
the CA atom in residue 127. Click here for more information. 
,
@CA-128
the CA atom in residue 128. Click here for more information. 
,
@CA-129
the CA atom in residue 129. Click here for more information. 
,
@CA-130
the CA atom in residue 130. Click here for more information. 
,
@CA-131
the CA atom in residue 131. Click here for more information. 
,
@CA-132
the CA atom in residue 132. Click here for more information. 
,
@CA-133
the CA atom in residue 133. Click here for more information. 
,
@CA-134
the CA atom in residue 134. Click here for more information. 
,
@CA-135
the CA atom in residue 135. Click here for more information. 
,
@CA-136
the CA atom in residue 136. Click here for more information. 
,
@CA-137
the CA atom in residue 137. Click here for more information. 
,
@CA-138
the CA atom in residue 138. Click here for more information. 
,
@CA-139
the CA atom in residue 139. Click here for more information. 
,
@CA-140
the CA atom in residue 140. Click here for more information. 
,
@CA-141
the CA atom in residue 141. Click here for more information. 
,
@CA-142
the CA atom in residue 142. Click here for more information. 
,
@CA-143
the CA atom in residue 143. Click here for more information. 
,
@CA-144
the CA atom in residue 144. Click here for more information. 
,
@CA-145
the CA atom in residue 145. Click here for more information. 
,
@CA-146
the CA atom in residue 146. Click here for more information. 
,
@CA-147
the CA atom in residue 147. Click here for more information. 
,
@CA-148
the CA atom in residue 148. Click here for more information. 
,
@CA-149
the CA atom in residue 149. Click here for more information. 
,
@CA-150
the CA atom in residue 150. Click here for more information. 
,
@CA-151
the CA atom in residue 151. Click here for more information. 
,
@CA-152
the CA atom in residue 152. Click here for more information. 
,
@CA-153
the CA atom in residue 153. Click here for more information. 
,
@CA-154
the CA atom in residue 154. Click here for more information. 
,
@CA-155
the CA atom in residue 155. Click here for more information. 
,
@CA-156
the CA atom in residue 156. Click here for more information. 
,
@CA-157
the CA atom in residue 157. Click here for more information. 
,
@CA-158
the CA atom in residue 158. Click here for more information. 
,
@CA-159
the CA atom in residue 159. Click here for more information. 
,
@CA-160
the CA atom in residue 160. Click here for more information. 
,
@CA-161
the CA atom in residue 161. Click here for more information. 
,
@CA-162
the CA atom in residue 162. Click here for more information. 
,
@CA-163
the CA atom in residue 163. Click here for more information. 
,
@CA-164
the CA atom in residue 164. Click here for more information. 
,
@CA-165
the CA atom in residue 165. Click here for more information. 
,
@CA-166
the CA atom in residue 166. Click here for more information. 
,
@CA-167
the CA atom in residue 167. Click here for more information. 
,
@CA-168
the CA atom in residue 168. Click here for more information. 
,
@CA-169
the CA atom in residue 169. Click here for more information. 
,
@CA-170
the CA atom in residue 170. Click here for more information. 
,
@CA-171
the CA atom in residue 171. Click here for more information. 
,
@CA-172
the CA atom in residue 172. Click here for more information. 
,
@CA-173
the CA atom in residue 173. Click here for more information. 
,
@CA-174
the CA atom in residue 174. Click here for more information. 
,
@CA-175
the CA atom in residue 175. Click here for more information. 
,
@CA-176
the CA atom in residue 176. Click here for more information. 
,
@CA-177
the CA atom in residue 177. Click here for more information. 
,
@CA-178
the CA atom in residue 178. Click here for more information. 
,
@CA-179
the CA atom in residue 179. Click here for more information. 
,
@CA-180
the CA atom in residue 180. Click here for more information. 
,
@CA-181
the CA atom in residue 181. Click here for more information. 
,
@CA-182
the CA atom in residue 182. Click here for more information. 
,
@CA-183
the CA atom in residue 183. Click here for more information. 
,
@CA-184
the CA atom in residue 184. Click here for more information. 
,
@CA-185
the CA atom in residue 185. Click here for more information. 
,
@CA-186
the CA atom in residue 186. Click here for more information. 
,
@CA-187
the CA atom in residue 187. Click here for more information. 
,
@CA-188
the CA atom in residue 188. Click here for more information. 
,
@CA-189
the CA atom in residue 189. Click here for more information. 
,
@CA-190
the CA atom in residue 190. Click here for more information. 
,
@CA-191
the CA atom in residue 191. Click here for more information. 
,
@CA-192
the CA atom in residue 192. Click here for more information. 
,
@CA-193
the CA atom in residue 193. Click here for more information. 
,
@CA-194
the CA atom in residue 194. Click here for more information. 
,
@CA-195
the CA atom in residue 195. Click here for more information. 
,
@CA-196
the CA atom in residue 196. Click here for more information. 
,
@CA-197
the CA atom in residue 197. Click here for more information. 
,
@CA-198
the CA atom in residue 198. Click here for more information. 
,
@CA-199
the CA atom in residue 199. Click here for more information. 
,
@CA-200
the CA atom in residue 200. Click here for more information. 
,
@CA-201
the CA atom in residue 201. Click here for more information. 
,
@CA-202
the CA atom in residue 202. Click here for more information. 
,
@CA-203
the CA atom in residue 203. Click here for more information. 
,
@CA-204
the CA atom in residue 204. Click here for more information. 
,
@CA-205
the CA atom in residue 205. Click here for more information. 
,
@CA-206
the CA atom in residue 206. Click here for more information. 
,
@CA-207
the CA atom in residue 207. Click here for more information. 
,
@CA-208
the CA atom in residue 208. Click here for more information. 
,
@CA-209
the CA atom in residue 209. Click here for more information. 
,
@CA-210
the CA atom in residue 210. Click here for more information. 
,
@CA-211
the CA atom in residue 211. Click here for more information. 
,
@CA-212
the CA atom in residue 212. Click here for more information. 
,
@CA-213
the CA atom in residue 213. Click here for more information. 

d1: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=ca1 
NOPBC
 ignore the periodic boundary conditions when calculating distances
d2: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=ca2 
NOPBC
 ignore the periodic boundary conditions when calculating distances

domd: 
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=d1,d2 
NOPBC
 ignore the periodic boundary conditions when calculating distances

The DISTANCE action with label domd calculates a scalar quantitycd1a: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=85,312,454,985,1036,1301 
NOPBC
 ignore the periodic boundary conditions when calculating distances
cd1b: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=282,535,936,1100,1260,1496 
NOPBC
 ignore the periodic boundary conditions when calculating distances

cd2a: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1701,1991,2127,2611,2942 
NOPBC
 ignore the periodic boundary conditions when calculating distances
cd2b: 
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
 
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1775,1928,2198,2664,2881 
NOPBC
 ignore the periodic boundary conditions when calculating distances

tt: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=cd1a,cd1b,cd2a,cd2b 
NOPBC
 ignore the periodic boundary conditions when calculating distances
 

The TORSION action with label tt calculates a scalar quantitychd1: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=11,12,238,239,337,338,340,341,583,584,585,627,628,673,674,676,677,754,755,756,927,928,930,931,1030,1031,1169,1170,1198,1199,1210,1211,1525,1526,1527,1560,1561,1600,1601,1602

chd2: 
GROUP
Define a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details
 
ATOMS
the numerical indexes for the set of atoms in the group
=1633,1634,1812,1813,2094,2095,2096,2107,2107,2177,2178,2179,2223,2224,2225,2255,2256,2288,2289,2309,2310,2312,2313,2460,2461,2489,2490,2521,2522,2523,2534,2535,2731,2732,2733,2744,2745,2759,2760,2795,2796,2815,2816,2818,2819,2820,2922,2923,2985,2986,2987,3106,3107,3108,3173,3174,3176,3177

ele: 
DHENERGY
Calculate Debye-Huckel interaction energy among GROUPA and GROUPB. More details
 
GROUPA
First list of atoms
=chd1 
GROUPB
Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)
=chd2 
I
 Ionic strength (M)
=0.1 
NOPBC
 ignore the periodic boundary conditions when calculating distances

The DHENERGY action with label ele calculates a scalar quantityuwd: 
UPPER_WALLS
Defines a wall for the value of one or more collective variables, More details
 
ARG
the arguments on which the bias is acting
=domd 
AT
the positions of the wall
=4.5 
KAPPA
the force constant for the wall
=100

#METADYNAMICS
PBMETAD
Used to performed Parallel Bias metadynamics. More details
 ... 
LABEL
a label for the action so that its output can be referenced in the input to other actions
=metad
ARG
the input for this action is the scalar output from one or more other actions
=linkab,linkdih,domd,tt,ele 
BIASFACTOR
use well tempered metadynamics with this bias factor, one for all biases
=20 
HEIGHT
the height of the Gaussian hills, one for all biases
=1 
PACE
the frequency for hill addition, one for all biases
=200 
SIGMA
the widths of the Gaussian hills
=0.1,0.1,0.05,0.1,0.1 
FILE
files in which the lists of added hills are stored, default names are assigned using arguments if FILE is not found
=HILLS.0,HILLS.1,HILLS.2,HILLS.3,HILLS.4 
INTERVAL_MIN
one dimensional lower limits, outside the limits the system will not feel the biasing force
=0,0,3.2,-20,-18
INTERVAL_MAX
one dimensional upper limits, outside the limits the system will not feel the biasing force
=6,6,4.5,20,2.0
GRID_MIN
the lower bounds for the grid
=0,0,1,-pi,-30
GRID_MAX
the upper bounds for the grid
=6,6,6,pi,10
GRID_WFILES
dump grid for the bias, default names are used if GRID_WSTRIDE is used without GRID_WFILES
=GRID.0,GRID.1,GRID.2,GRID.3,GRID.4
#GRID_RFILES=GRID.0,GRID.1,GRID.2,GRID.3,GRID.4
GRID_WSTRIDE
frequency for dumping the grid
=10000
WALKERS_MPI
 Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
... PBMETAD

#RDCs forward model
The PBMETAD action with label metad calculates the following quantities:
 Quantity   
 Description  
metad.bias
the instantaneous value of the bias potential
RDC
Calculates the (Residual) Dipolar Coupling between two atoms. More details
 ...
NOPBC
 ignore the periodic boundary conditions when calculating distances
LABEL
a label for the action so that its output can be referenced in the input to other actions
=nh
GYROM
 Add the product of the gyromagnetic constants for the bond
=-72.5388
SCALE
 Add the scaling factor to take into account concentration and other effects
=0.00092 
ATOMS1
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-13
the N atom in residue 13. Click here for more information. 
,
@H-13
the H atom in residue 13. Click here for more information. 
 
COUPLING1
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=11.1
ATOMS2
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-19
the N atom in residue 19. Click here for more information. 
,
@H-19
the H atom in residue 19. Click here for more information. 
 
COUPLING2
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=8.4
ATOMS3
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-22
the N atom in residue 22. Click here for more information. 
,
@H-22
the H atom in residue 22. Click here for more information. 
 
COUPLING3
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=12.6
ATOMS4
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-24
the N atom in residue 24. Click here for more information. 
,
@H-24
the H atom in residue 24. Click here for more information. 
 
COUPLING4
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=7.5
ATOMS5
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-25
the N atom in residue 25. Click here for more information. 
,
@H-25
the H atom in residue 25. Click here for more information. 
 
COUPLING5
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-5.8
ATOMS6
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-49
the N atom in residue 49. Click here for more information. 
,
@H-49
the H atom in residue 49. Click here for more information. 
 
COUPLING6
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-4.1
ATOMS7
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-51
the N atom in residue 51. Click here for more information. 
,
@H-51
the H atom in residue 51. Click here for more information. 
 
COUPLING7
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=14.2
ATOMS8
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-53
the N atom in residue 53. Click here for more information. 
,
@H-53
the H atom in residue 53. Click here for more information. 
 
COUPLING8
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-12.8
ATOMS9
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-54
the N atom in residue 54. Click here for more information. 
,
@H-54
the H atom in residue 54. Click here for more information. 
 
COUPLING9
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-11.6
ATOMS10
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-57
the N atom in residue 57. Click here for more information. 
,
@H-57
the H atom in residue 57. Click here for more information. 
 
COUPLING10
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-9.9
ATOMS11
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-62
the N atom in residue 62. Click here for more information. 
,
@H-62
the H atom in residue 62. Click here for more information. 
 
COUPLING11
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=24.4
ATOMS12
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-63
the N atom in residue 63. Click here for more information. 
,
@H-63
the H atom in residue 63. Click here for more information. 
 
COUPLING12
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=15.2
ATOMS13
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-65
the N atom in residue 65. Click here for more information. 
,
@H-65
the H atom in residue 65. Click here for more information. 
 
COUPLING13
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=10.4
ATOMS14
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-66
the N atom in residue 66. Click here for more information. 
,
@H-66
the H atom in residue 66. Click here for more information. 
 
COUPLING14
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=7.4
ATOMS15
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-68
the N atom in residue 68. Click here for more information. 
,
@H-68
the H atom in residue 68. Click here for more information. 
 
COUPLING15
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=7.5
ATOMS16
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-70
the N atom in residue 70. Click here for more information. 
,
@H-70
the H atom in residue 70. Click here for more information. 
 
COUPLING16
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=11
ATOMS17
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-75
the N atom in residue 75. Click here for more information. 
,
@H-75
the H atom in residue 75. Click here for more information. 
 
COUPLING17
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=5.5
ATOMS18
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-77
the N atom in residue 77. Click here for more information. 
,
@H-77
the H atom in residue 77. Click here for more information. 
 
COUPLING18
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=3.8
ATOMS19
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-82
the N atom in residue 82. Click here for more information. 
,
@H-82
the H atom in residue 82. Click here for more information. 
 
COUPLING19
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=3.8
ATOMS20
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-83
the N atom in residue 83. Click here for more information. 
,
@H-83
the H atom in residue 83. Click here for more information. 
 
COUPLING20
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-14.9
ATOMS21
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-84
the N atom in residue 84. Click here for more information. 
,
@H-84
the H atom in residue 84. Click here for more information. 
 
COUPLING21
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=11.6
ATOMS22
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-85
the N atom in residue 85. Click here for more information. 
,
@H-85
the H atom in residue 85. Click here for more information. 
 
COUPLING22
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=3.8
ATOMS23
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-116
the N atom in residue 116. Click here for more information. 
,
@H-116
the H atom in residue 116. Click here for more information. 
 
COUPLING23
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=5.9
ATOMS24
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-124
the N atom in residue 124. Click here for more information. 
,
@H-124
the H atom in residue 124. Click here for more information. 
 
COUPLING24
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-11.3
ATOMS25
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-125
the N atom in residue 125. Click here for more information. 
,
@H-125
the H atom in residue 125. Click here for more information. 
 
COUPLING25
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-2.7
ATOMS26
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-126
the N atom in residue 126. Click here for more information. 
,
@H-126
the H atom in residue 126. Click here for more information. 
 
COUPLING26
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-2.9
ATOMS27
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-127
the N atom in residue 127. Click here for more information. 
,
@H-127
the H atom in residue 127. Click here for more information. 
 
COUPLING27
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-15.7
ATOMS28
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-128
the N atom in residue 128. Click here for more information. 
,
@H-128
the H atom in residue 128. Click here for more information. 
 
COUPLING28
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=2.1
ATOMS29
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-129
the N atom in residue 129. Click here for more information. 
,
@H-129
the H atom in residue 129. Click here for more information. 
 
COUPLING29
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=5.6
ATOMS30
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-131
the N atom in residue 131. Click here for more information. 
,
@H-131
the H atom in residue 131. Click here for more information. 
 
COUPLING30
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=3.5
ATOMS31
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-134
the N atom in residue 134. Click here for more information. 
,
@H-134
the H atom in residue 134. Click here for more information. 
 
COUPLING31
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=6.6
ATOMS32
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-143
the N atom in residue 143. Click here for more information. 
,
@H-143
the H atom in residue 143. Click here for more information. 
 
COUPLING32
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-19.4
ATOMS33
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-144
the N atom in residue 144. Click here for more information. 
,
@H-144
the H atom in residue 144. Click here for more information. 
 
COUPLING33
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-3.7
ATOMS34
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-145
the N atom in residue 145. Click here for more information. 
,
@H-145
the H atom in residue 145. Click here for more information. 
 
COUPLING34
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-0.7
ATOMS35
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-146
the N atom in residue 146. Click here for more information. 
,
@H-146
the H atom in residue 146. Click here for more information. 
 
COUPLING35
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=6.1
ATOMS36
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-149
the N atom in residue 149. Click here for more information. 
,
@H-149
the H atom in residue 149. Click here for more information. 
 
COUPLING36
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=8.2
ATOMS37
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-151
the N atom in residue 151. Click here for more information. 
,
@H-151
the H atom in residue 151. Click here for more information. 
 
COUPLING37
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=11.6
ATOMS38
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-153
the N atom in residue 153. Click here for more information. 
,
@H-153
the H atom in residue 153. Click here for more information. 
 
COUPLING38
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-11.5
ATOMS39
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-159
the N atom in residue 159. Click here for more information. 
,
@H-159
the H atom in residue 159. Click here for more information. 
 
COUPLING39
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=3.9
ATOMS40
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-160
the N atom in residue 160. Click here for more information. 
,
@H-160
the H atom in residue 160. Click here for more information. 
 
COUPLING40
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=5.4
ATOMS41
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-172
the N atom in residue 172. Click here for more information. 
,
@H-172
the H atom in residue 172. Click here for more information. 
 
COUPLING41
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=0.4
ATOMS42
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-173
the N atom in residue 173. Click here for more information. 
,
@H-173
the H atom in residue 173. Click here for more information. 
 
COUPLING42
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-0.6
ATOMS43
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-178
the N atom in residue 178. Click here for more information. 
,
@H-178
the H atom in residue 178. Click here for more information. 
 
COUPLING43
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=2.4
ATOMS44
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-180
the N atom in residue 180. Click here for more information. 
,
@H-180
the H atom in residue 180. Click here for more information. 
 
COUPLING44
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-2.6
ATOMS45
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-183
the N atom in residue 183. Click here for more information. 
,
@H-183
the H atom in residue 183. Click here for more information. 
 
COUPLING45
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=2.3
ATOMS46
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-184
the N atom in residue 184. Click here for more information. 
,
@H-184
the H atom in residue 184. Click here for more information. 
 
COUPLING46
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=8.3
ATOMS47
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-187
the N atom in residue 187. Click here for more information. 
,
@H-187
the H atom in residue 187. Click here for more information. 
 
COUPLING47
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-3.7
ATOMS48
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-189
the N atom in residue 189. Click here for more information. 
,
@H-189
the H atom in residue 189. Click here for more information. 
 
COUPLING48
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=13
ATOMS49
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-190
the N atom in residue 190. Click here for more information. 
,
@H-190
the H atom in residue 190. Click here for more information. 
 
COUPLING49
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=6.2
ATOMS50
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-191
the N atom in residue 191. Click here for more information. 
,
@H-191
the H atom in residue 191. Click here for more information. 
 
COUPLING50
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=9.2
ATOMS51
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-194
the N atom in residue 194. Click here for more information. 
,
@H-194
the H atom in residue 194. Click here for more information. 
 
COUPLING51
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=0
ATOMS52
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-196
the N atom in residue 196. Click here for more information. 
,
@H-196
the H atom in residue 196. Click here for more information. 
 
COUPLING52
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=5.4
ATOMS53
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-197
the N atom in residue 197. Click here for more information. 
,
@H-197
the H atom in residue 197. Click here for more information. 
 
COUPLING53
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=0
ATOMS54
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-198
the N atom in residue 198. Click here for more information. 
,
@H-198
the H atom in residue 198. Click here for more information. 
 
COUPLING54
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-2.0
ATOMS55
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-199
the N atom in residue 199. Click here for more information. 
,
@H-199
the H atom in residue 199. Click here for more information. 
 
COUPLING55
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=8.1
ATOMS56
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-200
the N atom in residue 200. Click here for more information. 
,
@H-200
the H atom in residue 200. Click here for more information. 
 
COUPLING56
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-18.6
ATOMS57
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-201
the N atom in residue 201. Click here for more information. 
,
@H-201
the H atom in residue 201. Click here for more information. 
 
COUPLING57
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-1.8
ATOMS58
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-205
the N atom in residue 205. Click here for more information. 
,
@H-205
the H atom in residue 205. Click here for more information. 
 
COUPLING58
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=13.4
ATOMS59
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-206
the N atom in residue 206. Click here for more information. 
,
@H-206
the H atom in residue 206. Click here for more information. 
 
COUPLING59
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=0.9
ATOMS60
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-207
the N atom in residue 207. Click here for more information. 
,
@H-207
the H atom in residue 207. Click here for more information. 
 
COUPLING60
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-0.3
ATOMS61
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-208
the N atom in residue 208. Click here for more information. 
,
@H-208
the H atom in residue 208. Click here for more information. 
 
COUPLING61
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-0.8
ATOMS62
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-209
the N atom in residue 209. Click here for more information. 
,
@H-209
the H atom in residue 209. Click here for more information. 
 
COUPLING62
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=1.8
ATOMS63
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-211
the N atom in residue 211. Click here for more information. 
,
@H-211
the H atom in residue 211. Click here for more information. 
 
COUPLING63
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=1.5
ATOMS64
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-212
the N atom in residue 212. Click here for more information. 
,
@H-212
the H atom in residue 212. Click here for more information. 
 
COUPLING64
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=-3.3
ATOMS65
the couple of atoms involved in each of the bonds for which you wish to calculate the RDC
=
@N-213
the N atom in residue 213. Click here for more information. 
,
@H-213
the H atom in residue 213. Click here for more information. 
 
COUPLING65
Add an experimental value for each coupling (needed by SVD and useful for 
ef STATS)
=2
... RDC

#metainference
The RDC action with label nh calculates the following quantities:
 Quantity   
 Description  
nh.score
the Metainference score
nh.sigma
uncertainty parameter
nh.sigmaMean
uncertainty in the mean estimate
nh.neff
effective number of replicas
nh.acceptSigma
MC acceptance for sigma values
nh.rdc
the calculated # RDC
METAINFERENCE
Calculates the Metainference energy for a set of experimental data. More details
 ...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=mirdc
SCALEDATA
 Set to TRUE if you want to sample a scaling factor common to all values and replicas
 
SCALE0
 initial value of the scaling factor
=1.0 
SCALE_MIN
minimum value of the scaling factor
=0.6 
SCALE_MAX
maximum value of the scaling factor
=6 
DSCALE
maximum MC move of the scaling factor
=0.001
ARG
the input for this action is the scalar output from one or more other actions
=(nh\.rdc-.*),metad.bias 
PARARG
reference values for the experimental data, these can be provided as arguments without derivatives
=(nh\.exp 
REWEIGHT
 simple REWEIGHT using the latest ARG as energy
 
SIGMA0
 initial value of the uncertainty parameter
=10.0 
SIGMA_MIN
 minimum value of the uncertainty parameter
=0.001 
SIGMA_MAX
 maximum value of the uncertainty parameter
=20.0 
DSIGMA
maximum MC move of the uncertainty parameter
=0.05
SIGMA_MEAN0
starting value for the uncertainty in the mean estimate
=3.0 
NOISETYPE
 functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)
=MGAUSS 
OPTSIGMAMEAN
 Set to NONE/SEM to manually set sigma mean, or to estimate it on the fly
=SEM
AVERAGING
Stride for calculation of averaged weights and sigma_mean
=200
WRITE_STRIDE
 write the status to a file every N steps, this can be used for restart/continuation
=20000
... METAINFERENCE

#on-the-fly analysis and general output
The METAINFERENCE action with label mirdc calculates the following quantities:
 Quantity   
 Description  
mirdc.bias
the instantaneous value of the bias potential
mirdc.sigma
uncertainty parameter
mirdc.sigmaMean
uncertainty in the mean estimate
mirdc.neff
effective number of replicas
mirdc.acceptSigma
MC acceptance for sigma values
mirdc.acceptScale
MC acceptance for scale value
mirdc.weight
weights of the weighted average
mirdc.biasDer
derivatives with respect to the bias
mirdc.scale
scale parameterrdce: 
ENSEMBLE
Calculates the replica averaging of a collective variable over multiple replicas. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=(nh\.rdc-.*),metad.bias 
REWEIGHT
 simple REWEIGHT using the latest ARG as energy
The ENSEMBLE action with label rdce calculates a scalar quantitystrdc: 
STATS
Calculates statistical properties of a set of collective variables with respect to a set of reference values. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=rdce 
PARARG
the input for this action is the scalar output from one or more other actions without derivatives
=(nh\.exp
The STATS action with label strdc calculates the following quantities:
 Quantity   
 Description  
strdc.sqdevsum
the sum of the squared deviations between arguments and parameters
strdc.corr
the correlation between arguments and parameters
strdc.slope
the slope of a linear fit between arguments and parameters
strdc.intercept
the intercept of a linear fit between arguments and parameters
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=linkab,linkdih,domd,tt,ele,metad.bias 
FILE
the name of the file on which to output these quantities
=COLVAR 
STRIDE
 the frequency with which the quantities of interest should be output
=1000
PRINT
Print quantities to a file. More details
 
FILE
the name of the file on which to output these quantities
=BYAES 
ARG
the input for this action is the scalar output from one or more other actions
=mirdc 
STRIDE
 the frequency with which the quantities of interest should be output
=10000
PRINT
Print quantities to a file. More details
 
FILE
the name of the file on which to output these quantities
=STATS 
ARG
the input for this action is the scalar output from one or more other actions
=strdc 
STRIDE
 the frequency with which the quantities of interest should be output
=10000
PRINT
Print quantities to a file. More details
 
FILE
the name of the file on which to output these quantities
=RDC   
ARG
the input for this action is the scalar output from one or more other actions
=rdce.*,(nh\.exp 
STRIDE
 the frequency with which the quantities of interest should be output
=10000

ENDPLUMED
Terminate plumed input. More details